MMsINC Database Search


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MMsINC code: MMs02029072

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)NCCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H19N3O3/c1-23-14-6-7-15(16(11-14)24-2)18(22)19-9-8-13-12-21-10-4-3-5-17(21)20-13/h3-7,10-12H,8-9H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8697 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.8449	SlogP: 2.37027	Reactive groups: 0

Topological Properties
Globularity: 0.0213687	Sterimol/B1: 2.0518	Sterimol/B2: 3.15777	Sterimol/B3: 3.46424
Sterimol/B4: 8.17924	Sterimol/L: 19.8167

Surface and Volume Properties
Accessible surface: 608.567	Positive charged surface: 425.25	Negative charged surface: 183.317	Volume: 315
Hydrophobic surface: 524.276	Hydrophilic surface: 84.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.